CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190886_p0 (2533145)

Formula C₃₅H₂₉ClN₄O₆

MW 637.09

InChIKey YFXSHHBVSFTIRD-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.47

logP 7.30808

PSA 135.82

MR 171.869

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.82322

PM7_Total_Energy_ev -7471.43498

PM7_Electronic_Energy_ev -74417.4251

PM7_Dipole_Debye 5.8071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 593.33

PM7_COSMO_Volue_cubic_ang 729.89

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -5.0155

PM7_Electronigativity_ev 5.0155

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 3.426677598419834

OPENEYE_Name 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-phenyl]methylamino]-2-methyl-propanoic acid

SMILES C(#N)c1cccc(c1)COc2cc(c(cc2CNC(C(=O)O)(C)C)Cl)Oc3c4cccc(c4ncn3)c5ccc6c(c5)OCCO6

Canonical_SMILES N#Cc1cccc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccc3c(c2)OCCO3)c(cc1CNC(C(=O)O)(C)C)Cl

InChI 1/C35H29ClN4O6/c1-35(2,34(41)42)40-18-24-14-27(36)30(16-29(24)45-19-22-6-3-5-21(13-22)17-37)46-33-26-8-4-7-25(32(26)38-20-39-33)23-9-10-28-31(15-23)44-12-11-43-28/h3-10,13-16,20,40H,11-12,18-19H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C35H29ClN4O6/c1-35(2,34(41)42)40-18-24-14-27(36)30(16-29(24)45-19-22-6-3-5-21(13-22)17-37)46-33-26-8-4-7-25(32(26)38-20-39-33)23-9-10-28-31(15-23)44-12-11-43-28/h3-10,13-16,20,40H,11-12,18-19H2,1-2H3,(H,41,42)

AuxInfo 1/1/N:31,32,2,3,4,8,6,5,7,9,29,30,10,12,11,13,1,33,34,14,15,19,17,20,18,16,26,22,24,25,23,21,27,28,35,46,36,37,38,39,40,43,41,42,45,44/E:(1,2)(41,42)/F:31,32,2,3,4,8,6,5,7,9,29,30,10,12,11,13,1,33,34,14,15,19,17,20,18,16,26,22,24,25,23,21,27,28,35,46,36,37,38,39,43,40,41,42,45,44/E:(1,2)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s3;;s2;d7;;;;;;s1s4d10;s5;s7d11;d6s17;d8s10;d12;d16s18;s9;s11d22;d13s20;s13;s12d25;s16;;;s29;;;s20;s19;s28s31s32;t1;d14s21;s14d27;s33s35;d28;s22s29;s23s30;s28;s25s27;s24s34;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s43;/rC:1.7091,-8.0041,0;.8506,-5.4989,0;;.8505,-6.499,0;.8679,-.4977,0;0,1.0056,0;-.0023,3.0176,0;1.7226,-4.999,0;-.0067,4.0231,0;2.5856,-6.5041,0;1.7337,3.015,0;5.2047,-2.0042,0;3.4667,-3.0042,0;3.4735,1.0079,0;1.7135,-7.0041,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;2.5946,-5.499,0;5.2017,-3.0094,0;1.7358,1.0056,0;.8677,4.5196,0;1.7386,4.0166,0;4.3327,-3.5043,0;3.4697,-1.999,0;4.3387,-1.4939,0;2.6038,-.4989,0;6.9203,-6.0171,0;1.7368,6.0244,0;2.6077,5.5214,0;7.9247,-5.0216,0;5.9247,-5.0127,0;6.0654,-3.5133,0;3.4621,-5.0017,0;6.9247,-5.0171,0;1.7046,-9.0041,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;7.784,-6.521,0;.863,5.5224,0;2.6047,4.5165,0;6.052,-6.5133,0;2.6037,-1.4989,0;4.3296,-4.5043,0;4.3418,-.4939,0;.418,-5.2482,0;-.4326,-.2506,0;.4167,-6.7476,0;.8677,-.9977,0;-.4337,1.2543,0;-.435,2.767,0;1.7227,-4.499,0;-.4394,4.2737,0;3.0171,-6.7567,0;2.1662,2.7642,0;5.6392,-1.7568,0;3.0333,-3.2535,0;3.9064,1.258,0;1.416,6.4079,0;2.0585,6.4071,0;2.7792,5.9911,0;3.0999,5.4336,0;7.9225,-5.5216,0;7.927,-4.5216,0;8.4247,-5.0239,0;5.9225,-5.5127,0;5.927,-4.5127,0;5.4248,-5.0104,0;6.3174,-3.0814,0;5.8135,-3.9452,0;3.7108,-5.4354,0;3.2134,-4.5679,0;7.3633,-3.7691,0;6.0498,-7.0133,0;

Duplicates CHEMBL5190886_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190886_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190886_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190886_p0.sdf

Formula	C₃₅H₂₉ClN₄O₆
MW	637.09
InChIKey	YFXSHHBVSFTIRD-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.47
logP	7.30808
PSA	135.82
MR	171.869
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.82322
PM7_Total_Energy_ev	-7471.43498
PM7_Electronic_Energy_ev	-74417.4251
PM7_Dipole_Debye	5.8071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	593.33
PM7_COSMO_Volue_cubic_ang	729.89
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-5.0155
PM7_Electronigativity_ev	5.0155
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	3.426677598419834
OPENEYE_Name	2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-phenyl]methylamino]-2-methyl-propanoic acid
SMILES	C(#N)c1cccc(c1)COc2cc(c(cc2CNC(C(=O)O)(C)C)Cl)Oc3c4cccc(c4ncn3)c5ccc6c(c5)OCCO6
Canonical_SMILES	N#Cc1cccc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccc3c(c2)OCCO3)c(cc1CNC(C(=O)O)(C)C)Cl
InChI	1/C35H29ClN4O6/c1-35(2,34(41)42)40-18-24-14-27(36)30(16-29(24)45-19-22-6-3-5-21(13-22)17-37)46-33-26-8-4-7-25(32(26)38-20-39-33)23-9-10-28-31(15-23)44-12-11-43-28/h3-10,13-16,20,40H,11-12,18-19H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C35H29ClN4O6/c1-35(2,34(41)42)40-18-24-14-27(36)30(16-29(24)45-19-22-6-3-5-21(13-22)17-37)46-33-26-8-4-7-25(32(26)38-20-39-33)23-9-10-28-31(15-23)44-12-11-43-28/h3-10,13-16,20,40H,11-12,18-19H2,1-2H3,(H,41,42)
AuxInfo	1/1/N:31,32,2,3,4,8,6,5,7,9,29,30,10,12,11,13,1,33,34,14,15,19,17,20,18,16,26,22,24,25,23,21,27,28,35,46,36,37,38,39,40,43,41,42,45,44/E:(1,2)(41,42)/F:31,32,2,3,4,8,6,5,7,9,29,30,10,12,11,13,1,33,34,14,15,19,17,20,18,16,26,22,24,25,23,21,27,28,35,46,36,37,38,39,43,40,41,42,45,44/E:(1,2)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s3;;s2;d7;;;;;;s1s4d10;s5;s7d11;d6s17;d8s10;d12;d16s18;s9;s11d22;d13s20;s13;s12d25;s16;;;s29;;;s20;s19;s28s31s32;t1;d14s21;s14d27;s33s35;d28;s22s29;s23s30;s28;s25s27;s24s34;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s43;/rC:1.7091,-8.0041,0;.8506,-5.4989,0;;.8505,-6.499,0;.8679,-.4977,0;0,1.0056,0;-.0023,3.0176,0;1.7226,-4.999,0;-.0067,4.0231,0;2.5856,-6.5041,0;1.7337,3.015,0;5.2047,-2.0042,0;3.4667,-3.0042,0;3.4735,1.0079,0;1.7135,-7.0041,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;2.5946,-5.499,0;5.2017,-3.0094,0;1.7358,1.0056,0;.8677,4.5196,0;1.7386,4.0166,0;4.3327,-3.5043,0;3.4697,-1.999,0;4.3387,-1.4939,0;2.6038,-.4989,0;6.9203,-6.0171,0;1.7368,6.0244,0;2.6077,5.5214,0;7.9247,-5.0216,0;5.9247,-5.0127,0;6.0654,-3.5133,0;3.4621,-5.0017,0;6.9247,-5.0171,0;1.7046,-9.0041,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;7.784,-6.521,0;.863,5.5224,0;2.6047,4.5165,0;6.052,-6.5133,0;2.6037,-1.4989,0;4.3296,-4.5043,0;4.3418,-.4939,0;.418,-5.2482,0;-.4326,-.2506,0;.4167,-6.7476,0;.8677,-.9977,0;-.4337,1.2543,0;-.435,2.767,0;1.7227,-4.499,0;-.4394,4.2737,0;3.0171,-6.7567,0;2.1662,2.7642,0;5.6392,-1.7568,0;3.0333,-3.2535,0;3.9064,1.258,0;1.416,6.4079,0;2.0585,6.4071,0;2.7792,5.9911,0;3.0999,5.4336,0;7.9225,-5.5216,0;7.927,-4.5216,0;8.4247,-5.0239,0;5.9225,-5.5127,0;5.927,-4.5127,0;5.4248,-5.0104,0;6.3174,-3.0814,0;5.8135,-3.9452,0;3.7108,-5.4354,0;3.2134,-4.5679,0;7.3633,-3.7691,0;6.0498,-7.0133,0;
Duplicates	CHEMBL5190886_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190886_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190886_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190886_p0.sdf